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ENAMINE-ZINC05520177

MMsINC code: MMs01619703

Type: Neutral
Formula: C19H21ClN4OS
SMILES:   Clc1ccc(cc1)-c1c2c(sc1C)ncnc2NCCN1CCOCC1
InChI:   InChI=1/C19H21ClN4OS/c1-13-16(14-2-4-15(20)5-3-14)17-18(22-12-23-19(17)26-13)21-6-7-24-8-10-25-11-9-24/h2-5,12H,6-11H2,1H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=94.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.923 g/mol  logS: -6.32382  SlogP: 4.06422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620825  Sterimol/B1: 3.29255  Sterimol/B2: 3.48025  Sterimol/B3: 6.4151
  Sterimol/B4: 7.20033  Sterimol/L: 15.8626 
 
 Surface and Volume Properties
  Accessible surface: 615.796  Positive charged surface: 399.757  Negative charged surface: 212.137  Volume: 356.875
  Hydrophobic surface: 523.019  Hydrophilic surface: 92.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01619704
ENAMINE-ZINC05520177